[gmx-users] how to set ref_t in .mdp---help!!

yinjun yinjvictor at 126.com
Wed Aug 11 10:50:48 CEST 2004

Hello All:
   Since I want to simulate the force between proteins and graphite, I made a graphite file, including its .top and .gro files. This graphite can be calculated in vacuum. But in water, it always meet a problem. When I use mdrun program, it always stop suddenly, and report the error as follows:
   "Fatal error: ci = -2147483648 should be in 0 .. 4607 [FILE nsgrid.c, LINE 210]"
And I found if I set the ref_t in .mdp file lower, the mdrun program can run more steps. For example, I set ref_t=50, it can run more than 10000 steps, but if I set ref_t=300, it just can run almost 200 steps.
    How can solve this problem? Because I want to run more than 200000 steps when  ref_t=300.

Thanks in advance



        yinjvictor at 126.com

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